ID: ALA4794074
Chembl Id: CHEMBL4794074
PubChem CID: 162673156
Max Phase: Preclinical
Molecular Formula: C25H26N2O2
Molecular Weight: 386.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2C(N)=O)cc1)c1ccccc1
Standard InChI: InChI=1S/C25H26N2O2/c1-2-3-13-24(28)27(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(26)29/h4-12,14-17H,2-3,13,18H2,1H3,(H2,26,29)
Standard InChI Key: AOYJHXSNABYQMY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 386.50 | Molecular Weight (Monoisotopic): 386.1994 | AlogP: 5.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.08 |
| 1. Hernandez-Olmos V,Heering J,Planz V,Liu T,Kaps A,Rajkumar R,Gramzow M,Kaiser A,Schubert-Zsilavecz M,Parnham MJ,Windbergs M,Steinhilber D,Proschak E. (2020) First Structure-Activity Relationship Study of Potent BLT2 Agonists as Potential Wound-Healing Promoters., 63 (20): [PMID:32946232] [10.1021/acs.jmedchem.0c00588] |
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